propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate

C14H27O5P — CID 54523661

IUPACpropan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
SMILESCC(=CC(=O)OC(C)C)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C14H27O5P/c1-10(2)17-14(15)8-13(7)9-20(16,18-11(3)4)19-12(5)6/h8,10-12H,9H2,1-7H3
InChIKeyYRPJERJNTCPIDQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.93
Rot. Bonds8

About propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate

propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate (PubChem CID 54523661) has the molecular formula C14H27O5P and a molecular weight of 306.34 g/mol. Its IUPAC name is propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
PubChem CID54523661
Molecular FormulaC14H27O5P
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Namepropan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
SMILESCC(=CC(=O)OC(C)C)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C14H27O5P/c1-10(2)17-14(15)8-13(7)9-20(16,18-11(3)4)19-12(5)6/h8,10-12H,9H2,1-7H3
InChIKeyYRPJERJNTCPIDQ-UHFFFAOYSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triethyl 4-phosphonocrotonate, mixture of isomers
CID 5365783
4-(Diethoxyphosphinyl)-2-methyl-2-butenoic acid ethyl ester
CID 11021740
ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
CID 264997
AI 3-22015
CID 6433442
Ethyl 4-(diethoxyphosphinyl)-2-methyl-2-butenoate
CID 54356988
Dimethyl 1-ethoxycarbonyl-1-(E)-propen-2-yl phosphate
CID 5353771
Ethyl 4-(diethoxyphosphoryl)-3-methylbut-2-enoate
CID 6000084
Ethyl 2-(diethoxyphosphinyl)but-2-enoate
CID 89321
methyl (E)-3-diethoxyphosphoryloxybut-2-enoate
CID 6381336
2-Butenoic acid, 3-[(diethoxyphosphinyl)oxy]-, ethyl ester, (E)-
CID 21883
Ethyl 4-(diethoxyphosphoryl)-3-methylcrotonate
CID 2773818
Methyl (2E)-4-(diethoxyphosphinyl)-2-butenoate
CID 5872654

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The IUPAC name of propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate (CID 54523661) is propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate.
What is the SMILES notation for propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The canonical SMILES for propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate is CC(=CC(=O)OC(C)C)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The InChIKey is YRPJERJNTCPIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O5P/c1-10(2)17-14(15)8-13(7)9-20(16,18-11(3)4)19-12(5)6/h8,10-12H,9H2,1-7H3.
What are the key properties of propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate has a molecular weight of 306.34 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate is sourced from PubChem (CID 54523661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).